Information card for entry 1553723

Structure parameters

• Formula: C60 H56 O10
• Calculated formula: C60 H56 O10
• SMILES: c12ccc(cc1)C#Cc1cccc(OCCOCCOCCOCCOc3ccc(C#Cc4ccc(C#Cc5ccc(cc5)OCCOCCOCCOCCOc5cccc(c5)C#C2)cc4)cc3)c1
• Title of publication: Thermal and optical properties of multiblock macrocycles with hysteretic polymorphic transition
• Authors of publication: Nabeya, Kota; Muraoka, Takahiro; Hoshino, Norihisa; Aizawa, Miho; Kajitani, Takashi; Akutagawa, Tomoyuki; Shishido, Atsushi; Fukushima, Takanori; Kinbara, Kazushi
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 969
• a: 9.1235 ± 0.0002 Å
• b: 60.8969 ± 0.0013 Å
• c: 8.8517 ± 0.0002 Å
• α: 90°
• β: 93.03 ± 0.001°
• γ: 90°
• Cell volume: 4911.07 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No